4-(pyridin-2-ylmethyl)-11-({[3-(trifluoromethyl)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 629486
• 分子式: C24H21F3N4OS
• 平均质量: 470.5099496
• 单一同位素质量: 470.13881697
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C24H21F3N4OS/c25-24(26,27)16-5-3-4-15(10-16)12-29-17-7-8-19-20(11-17)33-22-21(19)23(32)31(14-30-22)13-18-6-1-2-9-28-18/h1-6,9-10,14,17,29H,7-8,11-13H2
• InChIKey: NIQQYPFLVJDPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylmethyl)-11-({[3-(trifluoromethyl)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(pyridin-2-ylmethyl)-11-({[3-(trifluoromethyl)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-pyridinylmethyl)-7-{[3-(trifluoromethyl)benzyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4325601
• LogD (pH = 7.4): 2.5282729
• Log P: 4.6091237
• 摩尔折射率: 122.0599 cm^3
• 极化性: 44.6798 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5